smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Br)cc(C(=C(Cl)Cl)c2cc(Br)c(O)c(Br)c2)cc1Br ZINC000002066616 551745532 /nfs/dbraw/zinc/74/55/32/551745532.db2.gz VFVQBJRXXCJYIK-UHFFFAOYSA-N -1 2 596.722 7.342 50 0 KKAALM Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C(C)C)c(O[P@@](=O)([O-])O)cc2C)OC(=O)c2ccccc21 ZINC000004261848 552454082 /nfs/dbraw/zinc/45/40/82/552454082.db2.gz JWBPMLSZYOGYFD-NDEPHWFRSA-N -1 2 510.523 6.190 50 0 KKAALM Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C(C)C)c(O[P@](=O)([O-])O)cc2C)OC(=O)c2ccccc21 ZINC000004261848 552454084 /nfs/dbraw/zinc/45/40/84/552454084.db2.gz JWBPMLSZYOGYFD-NDEPHWFRSA-N -1 2 510.523 6.190 50 0 KKAALM O=C1OC2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1Oc1c(Br)c(O)c(Br)cc12 ZINC000004284530 552456178 /nfs/dbraw/zinc/45/61/78/552456178.db2.gz DBZJJPROPLPMSN-UHFFFAOYSA-N -1 2 647.895 6.716 50 0 in-vitro KKAALM O=C1OC2(c3c1c(Cl)c(Cl)c(Cl)c3Cl)c1cc(Br)c([O-])c(Br)c1Oc1c(Br)c(O)c(Br)cc12 ZINC000008830543 553158167 /nfs/dbraw/zinc/15/81/67/553158167.db2.gz ZYIBVBKZZZDFOY-UHFFFAOYSA-N -1 2 785.675 9.329 50 0 aggregator,in-vitro KKAALM Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000033357684 553949978 /nfs/dbraw/zinc/94/99/78/553949978.db2.gz NVGAKBGLIOAFSC-RPWUZVMVSA-N -1 2 530.581 5.010 50 0 KKAALM O=S(=O)([N-]c1nc2ccc(-c3ccc4nc(NS(=O)(=O)c5ccccc5)sc4c3)cc2s1)c1ccccc1 ZINC000135653038 571448791 /nfs/dbraw/zinc/44/87/91/571448791.db2.gz XMTQQGNTIXJGGR-UHFFFAOYSA-N -1 2 578.722 6.175 50 0 KKAALM CCCCCOc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000150346716 571460612 /nfs/dbraw/zinc/46/06/12/571460612.db2.gz SAHGDHMPBKOVTM-UHFFFAOYSA-N -1 2 646.791 9.552 50 0 KKAALM O=C([O-])C[C@H](c1ccccc1OCc1ccccn1)c1c(O)ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263587394 572125686 /nfs/dbraw/zinc/12/56/86/572125686.db2.gz GKSQPGONNRVQGJ-JOCHJYFZSA-N -1 2 511.505 5.885 50 0 KKAALM O=C([O-])C[C@@H](c1ccccc1OCc1ccccn1)c1c(O)ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263587395 572125842 /nfs/dbraw/zinc/12/58/42/572125842.db2.gz GKSQPGONNRVQGJ-QFIPXVFZSA-N -1 2 511.505 5.885 50 0 KKAALM CC(C)c1cc(C(C)C)c(CC(=O)[N-]S(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1 ZINC000001540245 551683990 /nfs/dbraw/zinc/68/39/90/551683990.db2.gz PTQXTEKSNBVPQJ-UHFFFAOYSA-N -1 2 501.733 7.286 50 0 investigational KKAALM O=C([O-])[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002539237 552128181 /nfs/dbraw/zinc/12/81/81/552128181.db2.gz DGAVNNURVZYVLW-NRFANRHFSA-N -1 2 561.226 5.452 50 0 KKAALM COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679058 553295814 /nfs/dbraw/zinc/29/58/14/553295814.db2.gz XEPXUUHDKYGRGB-RUZDIDTESA-N -1 2 520.383 5.615 50 0 KKAALM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000096022291 553720678 /nfs/dbraw/zinc/72/06/78/553720678.db2.gz LDHLZRPJWTUBTI-UHFFFAOYSA-N -1 2 655.645 6.701 50 0 KKAALM COc1ccc(Cc2nnc(Nc3ccc(Oc4ccc(Nc5nnc(Cc6ccc(OC)cc6)c(=O)[nH]5)cc4)cc3)[n-]c2=O)cc1 ZINC000033357322 553947839 /nfs/dbraw/zinc/94/78/39/553947839.db2.gz NCIMPPGSHXFLEA-UHFFFAOYSA-N -1 2 630.665 5.946 50 0 KKAALM O=c1[n-]c(Nc2ccc(Oc3ccc(Nc4nnc(-c5ccccc5)c(=O)[nH]4)cc3)cc2)nnc1-c1ccccc1 ZINC000098048864 554162149 /nfs/dbraw/zinc/16/21/49/554162149.db2.gz BYHJHOSTLSYSAW-UHFFFAOYSA-N -1 2 542.559 5.257 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C)cc1 ZINC000100430169 554390966 /nfs/dbraw/zinc/39/09/66/554390966.db2.gz SPFUCXABRSQAOZ-UHFFFAOYSA-N -1 2 530.592 5.327 50 0 KKAALM COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1OC ZINC000245326914 572233086 /nfs/dbraw/zinc/23/30/86/572233086.db2.gz NCWJXSSZEAWDFY-SIBVEZHUSA-N -1 2 569.408 5.424 50 0 KKAALM COc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100065790 554199852 /nfs/dbraw/zinc/19/98/52/554199852.db2.gz MGPNBTGRMCHNRA-UHFFFAOYSA-N -1 2 620.709 8.001 50 0 KKAALM Cc1ccc(C)c(C2=NN(c3nc(-c4cc(Br)ccc4OCC(=O)[O-])cs3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000106138840 571411348 /nfs/dbraw/zinc/41/13/48/571411348.db2.gz BTFOWZRXTKULSR-RUZDIDTESA-N -1 2 607.486 6.917 50 0 KKAALM COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2C(c2c(-c3ccc(OC)cc3)[nH]n(-c3ccccc3)c2=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000150411294 571483561 /nfs/dbraw/zinc/48/35/61/571483561.db2.gz JOLVYVLJZYBZKC-UHFFFAOYSA-N -1 2 664.718 7.699 50 0 KKAALM O=C([O-])c1ccccc1C1=C2C=C(Br)C(=O)C(Br)[C@@H]2Oc2c(Br)c(O)c(Br)cc21 ZINC000238791381 572188525 /nfs/dbraw/zinc/18/85/25/572188525.db2.gz LSVNOZGZPJDBSO-GOSISDBHSA-N -1 2 649.911 6.635 50 0 KKAALM Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccc(Cl)cc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000230020539 572179218 /nfs/dbraw/zinc/17/92/18/572179218.db2.gz JRJCDJXJYQTVKJ-GXQHJZMOSA-N -1 2 532.427 5.316 50 0 KKAALM COc1cc(Br)c(Br)c(C=NN=c2nc(Nc3ccccc3)[nH]c(Nc3ccccc3)n2)c1O ZINC000252642968 572272474 /nfs/dbraw/zinc/27/24/74/572272474.db2.gz ZSDXCPUYNWBPBA-UHFFFAOYSA-N -1 2 585.260 6.044 50 0 KKAALM Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(-c4ccc5nc(NS(=O)(=O)c6ccc(C)cc6)oc5c4)cc3o2)cc1 ZINC000002179603 551784673 /nfs/dbraw/zinc/78/46/73/551784673.db2.gz MTLHVBSDSZQBBR-UHFFFAOYSA-N -1 2 574.640 5.854 50 0 KKAALM O=c1[n-]c(Nc2ccc(Oc3ccc(Nc4nnc(Cc5ccccc5)c(=O)[nH]4)cc3)cc2)nnc1Cc1ccccc1 ZINC000002718735 552163749 /nfs/dbraw/zinc/16/37/49/552163749.db2.gz UPWXMAJTGZEVQR-UHFFFAOYSA-N -1 2 570.613 5.929 50 0 KKAALM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(Br)cc1 ZINC000004180065 552446641 /nfs/dbraw/zinc/44/66/41/552446641.db2.gz VSNPDFZAUWDDMG-UHFFFAOYSA-N -1 2 713.639 7.687 50 0 KKAALM CCC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000100427387 554389875 /nfs/dbraw/zinc/38/98/75/554389875.db2.gz CXQHEXWJGZEPFP-MSGWKZGBSA-N -1 2 586.689 5.255 50 0 KKAALM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@H]3c2ccccc2Cl)cc1 ZINC000101472451 554781794 /nfs/dbraw/zinc/78/17/94/554781794.db2.gz LFOVEFPNNZYLQP-ADSBAMQRSA-N -1 2 531.008 6.764 50 0 KKAALM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3ccccc3Cl)C2)cc1 ZINC000101472451 554781795 /nfs/dbraw/zinc/78/17/95/554781795.db2.gz LFOVEFPNNZYLQP-ADSBAMQRSA-N -1 2 531.008 6.764 50 0 KKAALM O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 ZINC000150440962 571498208 /nfs/dbraw/zinc/49/82/08/571498208.db2.gz UMHFMZJMLXUIQY-RYAOVBRBSA-N -1 2 651.657 8.221 50 0 KKAALM O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1 ZINC000253401040 572285128 /nfs/dbraw/zinc/28/51/28/572285128.db2.gz FIGCRSATKGRFOH-GOSISDBHSA-N -1 2 528.900 6.218 50 0 KKAALM O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c(I)c(O)c(I)cc12 ZINC000008214556 552984463 /nfs/dbraw/zinc/98/44/63/552984463.db2.gz OALHHIHQOFIMEF-UHFFFAOYSA-N -1 2 835.895 6.084 50 0 endogenous,in-man KKAALM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1C ZINC000008576253 553078420 /nfs/dbraw/zinc/07/84/20/553078420.db2.gz LTWCFQGBMOZXPB-UHFFFAOYSA-N -1 2 595.486 5.452 50 0 KKAALM Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000033357682 553950087 /nfs/dbraw/zinc/95/00/87/553950087.db2.gz NVGAKBGLIOAFSC-DNQXCXABSA-N -1 2 530.581 5.010 50 0 KKAALM Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000033357683 553950112 /nfs/dbraw/zinc/95/01/12/553950112.db2.gz NVGAKBGLIOAFSC-ZEQRLZLVSA-N -1 2 530.581 5.010 50 0 KKAALM Cc1nc([N-]c2nnc(COc3ccccc3)o2)sc1C(=O)C=C(O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000100721948 554456120 /nfs/dbraw/zinc/45/61/20/554456120.db2.gz FNGNJAOTGCMZOZ-UHFFFAOYSA-N -1 2 580.837 5.898 50 0 KKAALM COc1cc2c(cc1OC)[C@H](c1c([O-])n(-c3ccc(Br)cc3)c(=S)n(-c3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000101450268 554775459 /nfs/dbraw/zinc/77/54/59/554775459.db2.gz PSJYLRNTCZBKOC-AREMUKBSSA-N -1 2 608.514 5.337 50 0 KKAALM COc1cc2c(cc1OC)[C@H](c1c([O-])n(-c3ccccc3)c(=S)n(-c3ccc(Br)cc3)c1=O)N(C(C)=O)CC2 ZINC000101450268 554775461 /nfs/dbraw/zinc/77/54/61/554775461.db2.gz PSJYLRNTCZBKOC-AREMUKBSSA-N -1 2 608.514 5.337 50 0 KKAALM Nc1ccc2c(c1)C1(OC2=O)c2cc(I)c([O-])c(I)c2Oc2c(I)c(O)c(I)cc21 ZINC000150353206 571462634 /nfs/dbraw/zinc/46/26/34/571462634.db2.gz XSCPSRAAPMXOLS-UHFFFAOYSA-N -1 2 850.910 5.666 50 0 KKAALM CCCCOC(=O)c1ccccc1C(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000150662320 571527701 /nfs/dbraw/zinc/52/77/01/571527701.db2.gz IIWCFRQTGQZEEW-UHFFFAOYSA-N -1 2 692.036 8.285 50 0 KKAALM O=c1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c([O-])c2ccccc2n1-c1ccccc1 ZINC000150664656 571528615 /nfs/dbraw/zinc/52/86/15/571528615.db2.gz PRYRIAJEJZIQGE-UHFFFAOYSA-N -1 2 641.521 7.649 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)o2)cc1 ZINC000253411951 572287764 /nfs/dbraw/zinc/28/77/64/572287764.db2.gz PKJIZGIWADNKBC-SFHVURJKSA-N -1 2 528.900 6.218 50 0 KKAALM Cc1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000825181534 1071286677 /nfs/dbraw/zinc/28/66/77/1071286677.db2.gz AVMDQVWREQUXAS-UHFFFAOYSA-N -1 2 610.717 6.775 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccc(Cl)cc1 ZINC000008694794 553120671 /nfs/dbraw/zinc/12/06/71/553120671.db2.gz JNQCGFSLEVQTPC-UHFFFAOYSA-N -1 2 585.114 7.139 50 0 KKAALM COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679057 553295770 /nfs/dbraw/zinc/29/57/70/553295770.db2.gz RXNORBQOOQKQOL-VWLOTQADSA-N -1 2 520.383 5.615 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(Cl)cc1 ZINC000100430161 554390926 /nfs/dbraw/zinc/39/09/26/554390926.db2.gz JNQWVBXMNCYQGW-UHFFFAOYSA-N -1 2 551.010 5.672 50 0 KKAALM COc1cc2c(cc1OC)[C@@H](c1c([O-])n(-c3ccc(Br)cc3)c(=S)n(-c3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000101450269 554775453 /nfs/dbraw/zinc/77/54/53/554775453.db2.gz PSJYLRNTCZBKOC-SANMLTNESA-N -1 2 608.514 5.337 50 0 KKAALM COc1cc2c(cc1OC)[C@@H](c1c([O-])n(-c3ccccc3)c(=S)n(-c3ccc(Br)cc3)c1=O)N(C(C)=O)CC2 ZINC000101450269 554775455 /nfs/dbraw/zinc/77/54/55/554775455.db2.gz PSJYLRNTCZBKOC-SANMLTNESA-N -1 2 608.514 5.337 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@@](=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000025759424 571360683 /nfs/dbraw/zinc/36/06/83/571360683.db2.gz JUIUXBHZFNHITF-BXOOBUKZSA-N -1 2 510.696 8.606 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@](=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000025759424 571360684 /nfs/dbraw/zinc/36/06/84/571360684.db2.gz JUIUXBHZFNHITF-BXOOBUKZSA-N -1 2 510.696 8.606 50 0 KKAALM COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccc1Cl ZINC000150449318 571502016 /nfs/dbraw/zinc/50/20/16/571502016.db2.gz VDQYEZDGHWZLRQ-UHFFFAOYSA-N -1 2 640.061 6.221 50 0 KKAALM O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000150451627 571502982 /nfs/dbraw/zinc/50/29/82/571502982.db2.gz QEPYTMCZZGYNCJ-UHFFFAOYSA-N -1 2 854.621 9.997 50 0 KKAALM CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)[O-])c2)c(Cl)c1 ZINC000001548806 551684070 /nfs/dbraw/zinc/68/40/70/551684070.db2.gz BYTNEISLBIENSA-MDZDMXLPSA-N -1 2 542.846 8.873 50 0 in-vivo KKAALM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccc(Cl)c(Cl)c1 ZINC000008443989 553048830 /nfs/dbraw/zinc/04/88/30/553048830.db2.gz FVPSJRHGGJSAKJ-UHFFFAOYSA-N -1 2 619.559 7.792 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCOCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)o2)cc1 ZINC000097971883 553963530 /nfs/dbraw/zinc/96/35/30/553963530.db2.gz CSDANMHOGLNNAP-JOCHJYFZSA-N -1 2 581.577 5.210 50 0 biogenic KKAALM O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCOCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000097971883 553963535 /nfs/dbraw/zinc/96/35/35/553963535.db2.gz CSDANMHOGLNNAP-JOCHJYFZSA-N -1 2 581.577 5.210 50 0 biogenic KKAALM COc1ccc(C(c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c(OC)c1 ZINC000101007989 554556126 /nfs/dbraw/zinc/55/61/26/554556126.db2.gz SHWHOLPFWZLKKD-UHFFFAOYSA-N -1 2 610.721 6.503 50 0 KKAALM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@H]3c2ccccc2Cl)cc1 ZINC000101472452 554781662 /nfs/dbraw/zinc/78/16/62/554781662.db2.gz LFOVEFPNNZYLQP-QTEAWJPNSA-N -1 2 531.008 6.764 50 0 KKAALM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3ccccc3Cl)C2)cc1 ZINC000101472452 554781668 /nfs/dbraw/zinc/78/16/68/554781668.db2.gz LFOVEFPNNZYLQP-QTEAWJPNSA-N -1 2 531.008 6.764 50 0 KKAALM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2ccccc2Cl)cc1 ZINC000101472455 554781767 /nfs/dbraw/zinc/78/17/67/554781767.db2.gz LFOVEFPNNZYLQP-HZAQMHFWSA-N -1 2 531.008 6.764 50 0 KKAALM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3ccccc3Cl)C2)cc1 ZINC000101472455 554781768 /nfs/dbraw/zinc/78/17/68/554781768.db2.gz LFOVEFPNNZYLQP-HZAQMHFWSA-N -1 2 531.008 6.764 50 0 KKAALM Cc1c(NC(=O)c2cccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccs4)cc(NS(=O)(=O)c4cccs4)c3)c2)c(=O)n(-c2ccccc2)n1C ZINC000150423856 571488837 /nfs/dbraw/zinc/48/88/37/571488837.db2.gz NAFMZEVPBMYXNM-UHFFFAOYSA-N -1 2 748.890 5.714 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)o2)cc1 ZINC000253399864 572284901 /nfs/dbraw/zinc/28/49/01/572284901.db2.gz DIVZQDOMDWCFRD-QHCPKHFHSA-N -1 2 579.605 6.364 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000253399864 572284902 /nfs/dbraw/zinc/28/49/02/572284902.db2.gz DIVZQDOMDWCFRD-QHCPKHFHSA-N -1 2 579.605 6.364 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)o2)cc1 ZINC000253411950 572287684 /nfs/dbraw/zinc/28/76/84/572287684.db2.gz PKJIZGIWADNKBC-GOSISDBHSA-N -1 2 528.900 6.218 50 0 KKAALM Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000254514666 1072860997 /nfs/dbraw/zinc/86/09/97/1072860997.db2.gz QHUIRJIIRCBYNH-UHFFFAOYSA-N -1 2 603.444 5.400 50 0 KKAALM [O-]c1c(Br)cc(-c2cc(Br)c(O)c(Br)c2)cc1Br ZINC000003181434 552300636 /nfs/dbraw/zinc/30/06/36/552300636.db2.gz IEAGIQDVKKVLEI-UHFFFAOYSA-N -1 2 501.794 5.815 50 0 biogenic KKAALM Cc1cc(O)c(C(C)C)cc1[C@]1(c2cc(C(C)C)c(O[P@@](=O)([O-])O)cc2C)OC(=O)c2ccccc21 ZINC000004261849 552454092 /nfs/dbraw/zinc/45/40/92/552454092.db2.gz JWBPMLSZYOGYFD-MUUNZHRXSA-N -1 2 510.523 6.190 50 0 KKAALM Cc1cc(O)c(C(C)C)cc1[C@]1(c2cc(C(C)C)c(O[P@](=O)([O-])O)cc2C)OC(=O)c2ccccc21 ZINC000004261849 552454094 /nfs/dbraw/zinc/45/40/94/552454094.db2.gz JWBPMLSZYOGYFD-MUUNZHRXSA-N -1 2 510.523 6.190 50 0 KKAALM O=S(=O)([N-]c1nc2ccc(-c3ccc4nc(NS(=O)(=O)c5ccc(Cl)cc5)oc4c3)cc2o1)c1ccc(Cl)cc1 ZINC000008442275 553043238 /nfs/dbraw/zinc/04/32/38/553043238.db2.gz ZAQRFDWVPWSIIZ-UHFFFAOYSA-N -1 2 615.476 6.544 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCOCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)o2)cc1 ZINC000097971882 553963644 /nfs/dbraw/zinc/96/36/44/553963644.db2.gz CSDANMHOGLNNAP-QFIPXVFZSA-N -1 2 581.577 5.210 50 0 biogenic KKAALM O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCOCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000097971882 553963647 /nfs/dbraw/zinc/96/36/47/553963647.db2.gz CSDANMHOGLNNAP-QFIPXVFZSA-N -1 2 581.577 5.210 50 0 biogenic KKAALM COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972033 553965358 /nfs/dbraw/zinc/96/53/58/553965358.db2.gz TVEBHCRPGOXZIF-IBGZPJMESA-N -1 2 526.497 5.524 50 0 biogenic KKAALM COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972033 553965360 /nfs/dbraw/zinc/96/53/60/553965360.db2.gz TVEBHCRPGOXZIF-IBGZPJMESA-N -1 2 526.497 5.524 50 0 biogenic KKAALM CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1 ZINC000043206238 554298128 /nfs/dbraw/zinc/29/81/28/554298128.db2.gz PFWVGKROPKKEDW-UHFFFAOYSA-N -1 2 609.503 6.758 50 0 investigational KKAALM CC(CCC(=O)[O-])(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000003953896 552423565 /nfs/dbraw/zinc/42/35/65/552423565.db2.gz OFLOJYUEVWVCRY-UHFFFAOYSA-N -1 2 601.911 6.319 50 0 in-vitro KKAALM COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679059 553295728 /nfs/dbraw/zinc/29/57/28/553295728.db2.gz XEPXUUHDKYGRGB-VWLOTQADSA-N -1 2 520.383 5.615 50 0 KKAALM O=S(=O)([O-])c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000085629148 553685435 /nfs/dbraw/zinc/68/54/35/553685435.db2.gz ZPGZGFNEACGMBQ-UHFFFAOYSA-N -1 2 671.983 6.575 50 0 KKAALM COc1ccc(C(c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC ZINC000097948883 553797468 /nfs/dbraw/zinc/79/74/68/553797468.db2.gz CZFMXWKLQDXIJJ-UHFFFAOYSA-N -1 2 610.721 5.678 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@@](=O)([O-])O)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000025759417 571360706 /nfs/dbraw/zinc/36/07/06/571360706.db2.gz JUIUXBHZFNHITF-QLVXXPONSA-N -1 2 510.696 8.606 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@](=O)([O-])O)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000025759417 571360707 /nfs/dbraw/zinc/36/07/07/571360707.db2.gz JUIUXBHZFNHITF-QLVXXPONSA-N -1 2 510.696 8.606 50 0 KKAALM COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1OC ZINC000245326910 572233091 /nfs/dbraw/zinc/23/30/91/572233091.db2.gz NCWJXSSZEAWDFY-BCHFMIIMSA-N -1 2 569.408 5.424 50 0 KKAALM O=C([O-])c1ccccc1-c1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)o1 ZINC000253407460 572286678 /nfs/dbraw/zinc/28/66/78/572286678.db2.gz JXBHEWYBCZYDAL-HSZRJFAPSA-N -1 2 579.605 6.364 50 0 KKAALM O=C([O-])c1ccccc1-c1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1 ZINC000253407460 572286679 /nfs/dbraw/zinc/28/66/79/572286679.db2.gz JXBHEWYBCZYDAL-HSZRJFAPSA-N -1 2 579.605 6.364 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccc(F)cc1 ZINC000008694795 553120652 /nfs/dbraw/zinc/12/06/52/553120652.db2.gz ZMCNXXWJHSIPOE-UHFFFAOYSA-N -1 2 568.659 6.625 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1c(F)cccc1Cl ZINC000097960007 553867610 /nfs/dbraw/zinc/86/76/10/553867610.db2.gz DDHKHSQKRGFJJI-UHFFFAOYSA-N -1 2 603.104 6.454 50 0 KKAALM Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000033357681 553950047 /nfs/dbraw/zinc/95/00/47/553950047.db2.gz NVGAKBGLIOAFSC-BJKOFHAPSA-N -1 2 530.581 5.010 50 0 KKAALM COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972045 553965370 /nfs/dbraw/zinc/96/53/70/553965370.db2.gz VWYVSYISCTZLHP-IBGZPJMESA-N -1 2 526.497 5.524 50 0 biogenic KKAALM COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972045 553965373 /nfs/dbraw/zinc/96/53/73/553965373.db2.gz VWYVSYISCTZLHP-IBGZPJMESA-N -1 2 526.497 5.524 50 0 biogenic KKAALM COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972034 553965409 /nfs/dbraw/zinc/96/54/09/553965409.db2.gz TVEBHCRPGOXZIF-LJQANCHMSA-N -1 2 526.497 5.524 50 0 biogenic KKAALM COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972034 553965413 /nfs/dbraw/zinc/96/54/13/553965413.db2.gz TVEBHCRPGOXZIF-LJQANCHMSA-N -1 2 526.497 5.524 50 0 biogenic KKAALM COc1ccc(C(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC ZINC000100249355 554262013 /nfs/dbraw/zinc/26/20/13/554262013.db2.gz UKWNPFYGPAHXOP-UHFFFAOYSA-N -1 2 622.677 6.903 50 0 biogenic,in-vitro KKAALM COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(-c5cc(O)c6c(=O)cc(O)cc-6o5)ccc4O)c3o2)cc1 ZINC000043552595 554298651 /nfs/dbraw/zinc/29/86/51/554298651.db2.gz RBTRUVNXLDXHBJ-UHFFFAOYSA-N -1 2 552.491 5.437 50 0 biogenic,in-vitro KKAALM O=C1OC2(c3c1c(Cl)c(Cl)c(Cl)c3Cl)c1cc(I)c([O-])c(I)c1Oc1c(I)c(O)c(I)cc12 ZINC000150338564 562843126 /nfs/dbraw/zinc/84/31/26/562843126.db2.gz IICCLYANAQEHCI-UHFFFAOYSA-N -1 2 973.675 8.698 50 0 aggregator,in-man KKAALM N=c1n(-c2ccccc2)c([O-])c(C(c2ccc(F)cc2)c2c(O)n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000150423533 571488810 /nfs/dbraw/zinc/48/88/10/571488810.db2.gz PMDFWIHJFAWRNZ-UHFFFAOYSA-N -1 2 664.697 5.259 50 0 KKAALM O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000150480519 571512074 /nfs/dbraw/zinc/51/20/74/571512074.db2.gz TWWQQEYKXPVKGI-UHFFFAOYSA-N -1 2 794.380 5.954 50 0 KKAALM Cc1[nH]n(-c2cccc(Br)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Br)c2)c1=O)c1ccccc1OCC(=O)[O-] ZINC000150523373 571520302 /nfs/dbraw/zinc/52/03/02/571520302.db2.gz BCCFANZPQRIPNZ-MHZLTWQESA-N -1 2 668.342 5.842 50 0 KKAALM O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000245245585 572217753 /nfs/dbraw/zinc/21/77/53/572217753.db2.gz DRKWHMYCGUOUMF-LXEATBNUSA-N -1 2 552.845 5.661 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)o2)cc1 ZINC000253399861 572284874 /nfs/dbraw/zinc/28/48/74/572284874.db2.gz DIVZQDOMDWCFRD-HSZRJFAPSA-N -1 2 579.605 6.364 50 0 KKAALM O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000253399861 572284875 /nfs/dbraw/zinc/28/48/75/572284875.db2.gz DIVZQDOMDWCFRD-HSZRJFAPSA-N -1 2 579.605 6.364 50 0 KKAALM O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1 ZINC000253401049 572285120 /nfs/dbraw/zinc/28/51/20/572285120.db2.gz FIGCRSATKGRFOH-SFHVURJKSA-N -1 2 528.900 6.218 50 0 KKAALM Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3cc(Br)cc(Br)c3[O-])c([N+](=O)[O-])c2)c(C)c1 ZINC000254396172 1072852116 /nfs/dbraw/zinc/85/21/16/1072852116.db2.gz HZPSRKKMCPLEMQ-UHFFFAOYSA-N -1 2 598.273 5.689 50 0 KKAALM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000254835444 1072883277 /nfs/dbraw/zinc/88/32/77/1072883277.db2.gz FUMQGRKBCGANSR-UHFFFAOYSA-N -1 2 540.941 5.453 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@@](=O)([O-])O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005273914 552496329 /nfs/dbraw/zinc/49/63/29/552496329.db2.gz JUIUXBHZFNHITF-KERYWQKISA-N -1 2 510.696 8.606 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@](=O)([O-])O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005273914 552496331 /nfs/dbraw/zinc/49/63/31/552496331.db2.gz JUIUXBHZFNHITF-KERYWQKISA-N -1 2 510.696 8.606 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@@](=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005273912 552496346 /nfs/dbraw/zinc/49/63/46/552496346.db2.gz JUIUXBHZFNHITF-SYZUXVNWSA-N -1 2 510.696 8.606 50 0 KKAALM Cc1c(C)c2c(c(C)c1O[P@](=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005273912 552496348 /nfs/dbraw/zinc/49/63/48/552496348.db2.gz JUIUXBHZFNHITF-SYZUXVNWSA-N -1 2 510.696 8.606 50 0 KKAALM Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)c(C(=O)[O-])c3)nc2c1 ZINC000006162648 552555414 /nfs/dbraw/zinc/55/54/14/552555414.db2.gz IIXSPELNJPKPHX-UHFFFAOYSA-N -1 2 503.367 5.488 50 0 KKAALM COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679055 553295723 /nfs/dbraw/zinc/29/57/23/553295723.db2.gz RXNORBQOOQKQOL-RUZDIDTESA-N -1 2 520.383 5.615 50 0 KKAALM CCCC[C@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3O)n2)c([O-])c1 ZINC000011677894 553340145 /nfs/dbraw/zinc/34/01/45/553340145.db2.gz XVAMCHGMPYWHNL-SVBPBHIXSA-N -1 2 627.826 9.483 50 0 world KKAALM Cn1c(=O)c(C(c2cccc(Cl)c2Cl)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018199919 553610006 /nfs/dbraw/zinc/61/00/06/553610006.db2.gz GWNAQLMPJZYTDJ-UHFFFAOYSA-N -1 2 507.373 5.289 50 0 KKAALM Cn1c(=O)c(C(c2ccc(Cl)cc2Cl)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018199516 553610017 /nfs/dbraw/zinc/61/00/17/553610017.db2.gz RRVIEDVXUFFTIA-UHFFFAOYSA-N -1 2 507.373 5.289 50 0 KKAALM O=C1C=CC(=O)N1c1ccc2c(c1)C(=O)OC21c2cc(Br)c([O-])c(Br)c2Oc2c(Br)c(O)c(Br)cc21 ZINC000095696905 553708414 /nfs/dbraw/zinc/70/84/14/553708414.db2.gz YRCLWXRIEYQTAV-UHFFFAOYSA-N -1 2 742.952 6.145 50 0 KKAALM CCN(CC)c1ccc2c(O)c(/C=C\C3=[N+](CCCCCC(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)oc2c1 ZINC000101148241 554656594 /nfs/dbraw/zinc/65/65/94/554656594.db2.gz ACILOXWOYCJZEB-UHFFFAOYSA-O -1 2 597.710 5.326 50 0 KKAALM O=C([O-])c1ccccc1C1=C2C=C(Br)C(=O)C(Br)[C@H]2Oc2c(Br)c(O)c(Br)cc21 ZINC000238791382 572188566 /nfs/dbraw/zinc/18/85/66/572188566.db2.gz LSVNOZGZPJDBSO-SFHVURJKSA-N -1 2 649.911 6.635 50 0 KKAALM Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000254441292 1072855421 /nfs/dbraw/zinc/85/54/21/1072855421.db2.gz HBCOKJBEJJDUDS-UHFFFAOYSA-N -1 2 589.417 5.341 50 0 KKAALM COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972046 553965290 /nfs/dbraw/zinc/96/52/90/553965290.db2.gz VWYVSYISCTZLHP-LJQANCHMSA-N -1 2 526.497 5.524 50 0 biogenic KKAALM COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972046 553965292 /nfs/dbraw/zinc/96/52/92/553965292.db2.gz VWYVSYISCTZLHP-LJQANCHMSA-N -1 2 526.497 5.524 50 0 biogenic KKAALM O=C([O-])c1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000253401797 572285288 /nfs/dbraw/zinc/28/52/88/572285288.db2.gz FVYJEOVOIVWVDT-NRFANRHFSA-N -1 2 513.546 5.104 50 0 KKAALM O=C([O-])c1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000253401797 572285289 /nfs/dbraw/zinc/28/52/89/572285289.db2.gz FVYJEOVOIVWVDT-NRFANRHFSA-N -1 2 513.546 5.104 50 0 KKAALM O=C([O-])c1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000253401800 572285389 /nfs/dbraw/zinc/28/53/89/572285389.db2.gz FVYJEOVOIVWVDT-OAQYLSRUSA-N -1 2 513.546 5.104 50 0 KKAALM O=C([O-])c1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000253401800 572285391 /nfs/dbraw/zinc/28/53/91/572285391.db2.gz FVYJEOVOIVWVDT-OAQYLSRUSA-N -1 2 513.546 5.104 50 0 KKAALM COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1CN1CCOCC1 ZINC000150452963 1071326762 /nfs/dbraw/zinc/32/67/62/1071326762.db2.gz ZAHKDTHVRQHDIR-HHHXNRCGSA-N -1 2 685.828 5.191 50 0 KKAALM CCOc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009678982 553295753 /nfs/dbraw/zinc/29/57/53/553295753.db2.gz YCPXRTPTMYZSAL-XMMPIXPASA-N -1 2 508.803 6.641 50 0 KKAALM CCOc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009678983 553295760 /nfs/dbraw/zinc/29/57/60/553295760.db2.gz YCPXRTPTMYZSAL-DEOSSOPVSA-N -1 2 508.803 6.641 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C(C)(C)C)cc1 ZINC000100430173 554390920 /nfs/dbraw/zinc/39/09/20/554390920.db2.gz LRGVYCNWGHGSOP-UHFFFAOYSA-N -1 2 572.673 6.316 50 0 KKAALM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2ccccc2Cl)cc1 ZINC000101472453 554781709 /nfs/dbraw/zinc/78/17/09/554781709.db2.gz LFOVEFPNNZYLQP-WWOZWPLTSA-N -1 2 531.008 6.764 50 0 KKAALM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3ccccc3Cl)C2)cc1 ZINC000101472453 554781711 /nfs/dbraw/zinc/78/17/11/554781711.db2.gz LFOVEFPNNZYLQP-WWOZWPLTSA-N -1 2 531.008 6.764 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccccc1Cl ZINC000136658238 571449604 /nfs/dbraw/zinc/44/96/04/571449604.db2.gz XDJJEAJANMGLOF-UHFFFAOYSA-N -1 2 585.114 7.139 50 0 KKAALM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000150551429 571520754 /nfs/dbraw/zinc/52/07/54/571520754.db2.gz GFTUELNUKWGPHW-VSGBNLITSA-N -1 2 706.080 9.055 50 0 KKAALM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000150551420 571520827 /nfs/dbraw/zinc/52/08/27/571520827.db2.gz GFTUELNUKWGPHW-NSOVKSMOSA-N -1 2 706.080 9.055 50 0 KKAALM O=C([O-])[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572685 552130353 /nfs/dbraw/zinc/13/03/53/552130353.db2.gz DGAVNNURVZYVLW-OAQYLSRUSA-N -1 2 561.226 5.452 50 0 KKAALM Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(-c4ccc5nc(NS(=O)(=O)c6ccc(C)cc6)sc5c4)cc3s2)cc1 ZINC000008442273 553043200 /nfs/dbraw/zinc/04/32/00/553043200.db2.gz LXXGUEYFJHQNKY-UHFFFAOYSA-N -1 2 606.776 6.791 50 0 KKAALM CCCC[C@@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@H](CC)CCCC)cc3O)n2)c([O-])c1 ZINC000011677901 553340204 /nfs/dbraw/zinc/34/02/04/553340204.db2.gz XVAMCHGMPYWHNL-KAYWLYCHSA-N -1 2 627.826 9.483 50 0 world KKAALM O=c1c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 ZINC000100204033 554247416 /nfs/dbraw/zinc/24/74/16/554247416.db2.gz ZNODYWNUWQTRKQ-UHFFFAOYSA-N -1 2 597.070 7.540 50 0 KKAALM O=c1c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c([O-])c2ccccc2n1-c1ccccc1 ZINC000100204033 554247419 /nfs/dbraw/zinc/24/74/19/554247419.db2.gz ZNODYWNUWQTRKQ-UHFFFAOYSA-N -1 2 597.070 7.540 50 0 KKAALM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1c(F)cccc1Cl ZINC000101984982 554863885 /nfs/dbraw/zinc/86/38/85/554863885.db2.gz VLOHJXLAYDBPJP-UHFFFAOYSA-N -1 2 603.104 7.278 50 0 KKAALM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(OCc3ccc(F)cc3)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000150406268 571479708 /nfs/dbraw/zinc/47/97/08/571479708.db2.gz HCFWEPCVEYFYMT-UHFFFAOYSA-N -1 2 684.771 9.702 50 0 KKAALM O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 ZINC000150440965 571498206 /nfs/dbraw/zinc/49/82/06/571498206.db2.gz UMHFMZJMLXUIQY-HEWRYCQJSA-N -1 2 651.657 8.221 50 0 KKAALM O=C1Nc2ccccc2C1(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000150662478 571527778 /nfs/dbraw/zinc/52/77/78/571527778.db2.gz DSRMBUUFRKRMCQ-UHFFFAOYSA-N -1 2 632.928 6.434 50 0 KKAALM COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC(=O)O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC(=O)[O-])C2 ZINC000238791365 572188581 /nfs/dbraw/zinc/18/85/81/572188581.db2.gz FLQBHHPTVXNHMZ-UHFFFAOYSA-N -1 2 765.000 11.684 50 0 KKAALM COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(-c5cc(O)c6c(=O)cc(O)cc-6o5)ccc4OC)c3o2)cc1 ZINC000003197535 552303317 /nfs/dbraw/zinc/30/33/17/552303317.db2.gz HUOOMAOYXQFIDQ-UHFFFAOYSA-N -1 2 566.518 5.740 50 0 endogenous,in-man KKAALM O=C(Nc1cc(Cl)ccc1Cl)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000008576294 553078251 /nfs/dbraw/zinc/07/82/51/553078251.db2.gz TYWMJSYSKABWGO-UHFFFAOYSA-N -1 2 588.541 5.970 50 0 KKAALM Cc1[nH]n(-c2cccc(Br)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Br)c2)c1=O)c1ccccc1OCC(=O)[O-] ZINC000150523371 571520318 /nfs/dbraw/zinc/52/03/18/571520318.db2.gz BCCFANZPQRIPNZ-HHHXNRCGSA-N -1 2 668.342 5.842 50 0 KKAALM O=C([O-])c1ccccc1-c1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)o1 ZINC000253407464 572286552 /nfs/dbraw/zinc/28/65/52/572286552.db2.gz JXBHEWYBCZYDAL-QHCPKHFHSA-N -1 2 579.605 6.364 50 0 KKAALM O=C([O-])c1ccccc1-c1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1 ZINC000253407464 572286554 /nfs/dbraw/zinc/28/65/54/572286554.db2.gz JXBHEWYBCZYDAL-QHCPKHFHSA-N -1 2 579.605 6.364 50 0 KKAALM COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1CN1CCOCC1 ZINC000150452956 1071326735 /nfs/dbraw/zinc/32/67/35/1071326735.db2.gz ZAHKDTHVRQHDIR-MHZLTWQESA-N -1 2 685.828 5.191 50 0 KKAALM COc1ccc(C(c2c(C)[n-]n(-c3nc(-c4ccccc4O)cs3)c2=O)c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)cc1 ZINC000004180063 552446677 /nfs/dbraw/zinc/44/66/77/552446677.db2.gz DKOYVTHVJRXLFL-UHFFFAOYSA-N -1 2 664.769 6.933 50 0 KKAALM